3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H9FN4O4S — CID 107785613

IUPAC3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9FN4O4S/c1-15-11(13-9(17)10(18)14-15)21-5-6-3-2-4-7(8(6)12)16(19)20/h2-4H,5H2,1H3,(H,14,18)
InChIKeyVXBZJUHWEFXUKX-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.81
Rot. Bonds4

About 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785613) has the molecular formula C11H9FN4O4S and a molecular weight of 312.28 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785613
Molecular FormulaC11H9FN4O4S
Molecular Weight312.28 g/mol
Exact Mass312.03
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9FN4O4S/c1-15-11(13-9(17)10(18)14-15)21-5-6-3-2-4-7(8(6)12)16(19)20/h2-4H,5H2,1H3,(H,14,18)
InChIKeyVXBZJUHWEFXUKX-UHFFFAOYSA-N
XLogP0.81
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785613) is 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is VXBZJUHWEFXUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O4S/c1-15-11(13-9(17)10(18)14-15)21-5-6-3-2-4-7(8(6)12)16(19)20/h2-4H,5H2,1H3,(H,14,18).
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 312.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).